2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C15H18F6N4O5 — CID 119057190

IUPAC2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)C1(CCCc2ccncn2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N4O.2C2HF3O2/c12-10(16)11(5-7-15-11)4-1-2-9-3-6-13-8-14-9;2*3-2(4,5)1(6)7/h3,6,8,15H,1-2,4-5,7H2,(H2,12,16);2*(H,6,7)
InChIKeyICJWTZFOTYKWSF-UHFFFAOYSA-N
MW448.32 g/mol
LogP1.28
Rot. Bonds5

About 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 119057190) has the molecular formula C15H18F6N4O5 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID119057190
Molecular FormulaC15H18F6N4O5
Molecular Weight448.32 g/mol
Exact Mass448.12
IUPAC Name2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)C1(CCCc2ccncn2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N4O.2C2HF3O2/c12-10(16)11(5-7-15-11)4-1-2-9-3-6-13-8-14-9;2*3-2(4,5)1(6)7/h3,6,8,15H,1-2,4-5,7H2,(H2,12,16);2*(H,6,7)
InChIKeyICJWTZFOTYKWSF-UHFFFAOYSA-N
XLogP1.28
TPSA155.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 119057190) is 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC(=O)C1(CCCc2ccncn2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ICJWTZFOTYKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O.2C2HF3O2/c12-10(16)11(5-7-15-11)4-1-2-9-3-6-13-8-14-9;2*3-2(4,5)1(6)7/h3,6,8,15H,1-2,4-5,7H2,(H2,12,16);2*(H,6,7).
What are the key properties of 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 448.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrimidin-4-ylpropyl)azetidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 119057190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).